Information card for entry 7114763

Structure parameters

• Common name: Sulfathiazole-N-Formyl piperidine co-crystal
• Formula: C15 H20 N4 O3 S2
• Calculated formula: C15 H20 N4 O3 S2
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(N)cc1.O=CN1CCCCC1
• Title of publication: Over one hundred solvates of sulfathiazole
• Authors of publication: Bingham, Ann L.; Hughes, David S.; Hursthouse, Michael B.; Lancaster, Robert W.; Tavener, Stewart; Threlfall, Terence L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 603
• a: 10.539 ± 0.002 Å
• b: 12.189 ± 0.002 Å
• c: 13.981 ± 0.003 Å
• α: 95.29 ± 0.03°
• β: 107.38 ± 0.03°
• γ: 90.63 ± 0.03°
• Cell volume: 1705.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No